MMsINC Database Search


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MMsINC code: MMs02101417

Type: Neutral
Formula: C₁₈H₁₅N₅O

SMILES:

O(C)c1ccc(cc1)-c1nc(nc(NC)c1C#N)-c1ncccc1

InChI:

InChI=1/C18H15N5O/c1-20-17-14(11-19)16(12-6-8-13(24-2)9-7-12)22-18(23-17)15-5-3-4-10-21-15/h3-10H,1-2H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.125 kcal/mol

Physical Properties
Molecular Weight: 317.352 g/mol	logS: -4.58827	SlogP: 3.12758	Reactive groups: 0

Topological Properties
Globularity: 0.0199853	Sterimol/B1: 2.57106	Sterimol/B2: 2.84866	Sterimol/B3: 3.01998
Sterimol/B4: 9.70455	Sterimol/L: 16.9568

Surface and Volume Properties
Accessible surface: 578.609	Positive charged surface: 398.315	Negative charged surface: 176.694	Volume: 303.75
Hydrophobic surface: 450.463	Hydrophilic surface: 128.146

Pharmacophoric Properties
Hydrogen bond donors: 1	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.