MMsINC Database Search


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MMsINC code: MMs02891062

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C17H17N5O/c23-16(15-12-13-4-1-2-5-14(13)20-15)21-8-10-22(11-9-21)17-18-6-3-7-19-17/h1-7,12,20H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.577 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -3.24303	SlogP: 1.9203	Reactive groups: 0

Topological Properties
Globularity: 0.0550455	Sterimol/B1: 2.57273	Sterimol/B2: 3.81168	Sterimol/B3: 4.35595
Sterimol/B4: 5.80803	Sterimol/L: 17.1135

Surface and Volume Properties
Accessible surface: 551.539	Positive charged surface: 380.966	Negative charged surface: 164.622	Volume: 290.375
Hydrophobic surface: 468.956	Hydrophilic surface: 82.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.