MMsINC Database Search


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MMsINC code: MMs00174528

Type: Neutral
Formula: C₁₇H₁₅N₅O₂

SMILES:

O1c2n[nH]c(c2C(C(C#N)=C1N)c1c2c([nH]c1)cccc2)COC

InChI:

InChI=1/C17H15N5O2/c1-23-8-13-15-14(10(6-18)16(19)24-17(15)22-21-13)11-7-20-12-5-3-2-4-9(11)12/h2-5,7,14,20H,8,19H2,1H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.529 kcal/mol

Physical Properties
Molecular Weight: 321.34 g/mol	logS: -3.59377	SlogP: 2.52198	Reactive groups: 0

Topological Properties
Globularity: 0.211042	Sterimol/B1: 2.45685	Sterimol/B2: 3.95673	Sterimol/B3: 4.49529
Sterimol/B4: 8.69574	Sterimol/L: 12.7455

Surface and Volume Properties
Accessible surface: 533.52	Positive charged surface: 341.602	Negative charged surface: 191.071	Volume: 297.625
Hydrophobic surface: 292.31	Hydrophilic surface: 241.21

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.