MMsINC Database Search


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MMsINC code: MMs01645002

Type: Neutral
Formula: C₁₇H₁₅N₅O

SMILES:

O=C(N\N=C(\Cc1[nH]ccn1)/c1ccccc1)c1cccnc1

InChI:

InChI=1/C17H15N5O/c23-17(14-7-4-8-18-12-14)22-21-15(11-16-19-9-10-20-16)13-5-2-1-3-6-13/h1-10,12H,11H2,(H,19,20)(H,22,23)/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.469 kcal/mol

Physical Properties
Molecular Weight: 305.341 g/mol	logS: -2.84422	SlogP: 2.18147	Reactive groups: 0

Topological Properties
Globularity: 0.0611717	Sterimol/B1: 3.10529	Sterimol/B2: 3.33936	Sterimol/B3: 3.64231
Sterimol/B4: 7.92587	Sterimol/L: 16.2162

Surface and Volume Properties
Accessible surface: 555.76	Positive charged surface: 349.92	Negative charged surface: 205.84	Volume: 294.875
Hydrophobic surface: 436.629	Hydrophilic surface: 119.131

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.