MMsINC Database Search


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MMsINC code: MMs00331979

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O(CC)c1cc2nc(nc(c2cc1)C)NC=1NC(=O)C(C)=C(N=1)C

InChI:

InChI=1/C17H19N5O2/c1-5-24-12-6-7-13-11(4)19-16(20-14(13)8-12)22-17-18-10(3)9(2)15(23)21-17/h6-8H,5H2,1-4H3,(H2,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3188 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -4.69705	SlogP: 2.52852	Reactive groups: 0

Topological Properties
Globularity: 0.0124477	Sterimol/B1: 1.97829	Sterimol/B2: 2.37504	Sterimol/B3: 2.51522
Sterimol/B4: 10.1503	Sterimol/L: 16.053

Surface and Volume Properties
Accessible surface: 575.949	Positive charged surface: 380.093	Negative charged surface: 190.448	Volume: 308.25
Hydrophobic surface: 403.296	Hydrophilic surface: 172.653

Pharmacophoric Properties
Hydrogen bond donors: 2	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.