MMsINC Database Search


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MMsINC code: MMs02434206

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O(C(=O)C1CNN=C1C(=O)N1Cc2c(nc3c(c2)cccc3)C1)C

InChI:

InChI=1/C17H16N4O3/c1-24-17(23)12-7-18-20-15(12)16(22)21-8-11-6-10-4-2-3-5-13(10)19-14(11)9-21/h2-6,12,18H,7-9H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2524 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -2.72578	SlogP: 1.3582	Reactive groups: 0

Topological Properties
Globularity: 0.0332132	Sterimol/B1: 2.48623	Sterimol/B2: 2.49427	Sterimol/B3: 4.45863
Sterimol/B4: 6.40134	Sterimol/L: 18.3389

Surface and Volume Properties
Accessible surface: 569.497	Positive charged surface: 398.235	Negative charged surface: 166.15	Volume: 296.125
Hydrophobic surface: 429.752	Hydrophilic surface: 139.745

Pharmacophoric Properties
Hydrogen bond donors: 1	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.